GENERAL INFO

Title: 000218764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19ClN2O4S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2247.91329964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5643 1.8301 -1.2526 3.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8869 -159.0902 -171.2135 5.5606 1.3259 0.8779

JOB |

Energies

Energy Value Units
SCF Done: -2247.91327867 Eh
Zero-point correction 0.320823 Eh
Thermal correction to Energy 0.346899 Eh
Thermal correction to Enthalpy 0.347844 Eh
Thermal correction to Gibbs Free Energy 0.260259 Eh
Sum of electronic and zero-point Energies -2247.592456 Eh
Sum of electronic and thermal Energies -2247.566379 Eh
Sum of electronic and thermal Enthalpies -2247.565435 Eh
Sum of electronic and thermal Free Energies -2247.653020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5654 2.1223 0.6381 3.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0542 -159.9268 -169.4793 -6.5622 2.3528 -3.9102

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